(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione

C28H20N2O6 — CID 108677139

About (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 108677139) has the molecular formula C28H20N2O6 and a molecular weight of 480.48 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
• PubChem CID: 108677139
• Molecular Formula: C28H20N2O6
• Molecular Weight: 480.48 g/mol
• Exact Mass: 480.13
• IUPAC Name: (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
• SMILES: COc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C2c2cccc3ccccc23)c1
• InChI: InChI=1S/C28H20N2O6/c1-36-21-9-5-8-20(16-21)29-25(23-11-4-7-17-6-2-3-10-22(17)23)24(27(32)28(29)33)26(31)18-12-14-19(15-13-18)30(34)35/h2-16,25,31H,1H3/b26-24-
• InChIKey: YXRUFHJAOKHMCO-LCUIJRPUSA-N
• XLogP: 5.38
• TPSA: 109.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.48
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione (CID 108677139) is (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione is COc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C2c2cccc3ccccc23)c1.

What is the InChIKey of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?

The InChIKey is YXRUFHJAOKHMCO-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H20N2O6/c1-36-21-9-5-8-20(16-21)29-25(23-11-4-7-17-6-2-3-10-22(17)23)24(27(32)28(29)33)26(31)18-12-14-19(15-13-18)30(34)35/h2-16,25,31H,1H3/b26-24-.

What are the key properties of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?

(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 480.48 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108677139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).